3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride

C5H9Cl2N3O — CID 52997055

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride
SMILESCl.OCCCc1nc(Cl)n[nH]1
InChIInChI=1S/C5H8ClN3O.ClH/c6-5-7-4(8-9-5)2-1-3-10;/h10H,1-3H2,(H,7,8,9);1H
InChIKeyNLVMZHOYJQTROO-UHFFFAOYSA-N
MW198.05 g/mol
LogP0.80
Rot. Bonds3

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride

3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride (PubChem CID 52997055) has the molecular formula C5H9Cl2N3O and a molecular weight of 198.05 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride
PubChem CID52997055
Molecular FormulaC5H9Cl2N3O
Molecular Weight198.05 g/mol
Exact Mass197.01
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride
SMILESCl.OCCCc1nc(Cl)n[nH]1
InChIInChI=1S/C5H8ClN3O.ClH/c6-5-7-4(8-9-5)2-1-3-10;/h10H,1-3H2,(H,7,8,9);1H
InChIKeyNLVMZHOYJQTROO-UHFFFAOYSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.05
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride (CID 52997055) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride is Cl.OCCCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride?
The InChIKey is NLVMZHOYJQTROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3O.ClH/c6-5-7-4(8-9-5)2-1-3-10;/h10H,1-3H2,(H,7,8,9);1H.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride?
3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride has a molecular weight of 198.05 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propan-1-ol;hydrochloride is sourced from PubChem (CID 52997055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).